| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[nH]c([nH+]2)N3CCC(CC3)C(=O)NCCc4c[nH]c5c4cc(cc5)OC |
| Molar mass | 432.23995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99656 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.56503 |
| InChI | InChI=1/C25H30N5O2/c1-16-3-5-22-23(13-16)29-25(28-22)30-11-8-17(9-12-30)24(31)26-10-7-18-15-27-21-6-4-19(32-2)14-20(18)21/h3-6,13-15,17,27-29H,7-12H2,1-2H3,(H,26,31)/f/h26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1385.438678 |
| Input SMILES | COc1ccc2c(c1)c(CCNC(=O)C1CCN(CC1)c1[nH+]c3c([nH]1)cc(cc3)C)c[nH]2 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H30N5O2/c1-16-3-5-22-23(13-16)29-25(28-22)30-11-8-17(9-12-30)24(31)26-10-7-18-15-27-21-6-4-19(32-2)14-20(18)21/h3-6,13-15,17,27-29H,7-12H2,1-2H3,(H,26,31) |
| Total Energy | -1385.410824 |
| Entropy | 3.200000D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1385.40988 |
| Standard InChI Key | InChIKey=FDCHZBYWYAIVLS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC=C(CCNC(=O)C3CCN(CC3)[C]4N[C]5[CH][CH][C](C)[CH][C]5N4)[C]2[CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)CC[NH][C](=O)[C@@H]1CC[N@]([C]2[NH][C]3[C]([CH][CH][C]([CH]3)C)[NH]2)CC1 |
| Gibbs energy | -1385.505288 |
| Thermal correction to Energy | 0.592884 |
| Thermal correction to Enthalpy | 0.593828 |
| Thermal correction to Gibbs energy | 0.49842 |
