| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1[nH+]c3c(c2=O)C[C@@]4([C@@H]5N3CCc6c5cccc6)C(=O)NC(=O)N(C4=O)C |
| Molar mass | 452.22978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84121 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.578144 |
| InChI | InChI=1/C24H30N5O4/c1-13-6-5-10-29-18(13)25-19-16(20(29)30)12-24(21(31)26-23(33)27(2)22(24)32)17-15-8-4-3-7-14(15)9-11-28(17)19/h3-4,7-8,13,16-19H,5-6,9-12,25H2,1-2H3,(H,26,31,33)/t13-,16-,17+,18+,19-,24+/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1497.273521 |
| Input SMILES | O=C1NC(=O)[C@@]2(C(=O)N1C)Cc1c(N3[C@@H]2c2ccccc2CC3)[nH+]c2n(c1=O)cccc2C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C24H30N5O4/c1-13-6-5-10-29-18(13)25-19-16(20(29)30)12-24(21(31)26-23(33)27(2)22(24)32)17-15-8-4-3-7-14(15)9-11-28(17)19/h3-4,7-8,13,16-19H,5-6,9-12,25H2,1-2H3,(H,26,31,33)/t13-,16-,17+,18+,19-,24+/m0/s1 |
| Total Energy | -1497.247351 |
| Entropy | 2.791783D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1497.246407 |
| Standard InChI Key | InChIKey=QXNUKQGAABDHRF-ARCUHTLASA-N |
| Final Isomeric SMILES | C[C@H]1CCCN2[C@H]1[NH2][C@@H]3[C@H](C[C@@]4([C@H]5[C]6[CH][CH][CH][CH][C]6CCN35)C(=O)NC(=O)N(C)C4=O)C2=O |
| SMILES | C[C@H]1CCCN2[C@H]1[NH2][C@@H]1[C@@H](C2=O)C[C@@]2([C@@H]3[N@@]1CC[C]1[C]3[CH][CH][CH][CH]1)C(=O)NC(=O)N(C2=O)C |
| Gibbs energy | -1497.329644 |
| Thermal correction to Energy | 0.604314 |
| Thermal correction to Enthalpy | 0.605258 |
| Thermal correction to Gibbs energy | 0.522021 |
