| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)C)[C@@H]3C(=O)NCC[NH+]3CC(=O)NCCC4=CCCCC4 |
| Molar mass | 436.27125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.28502 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.614544 |
| InChI | InChI=1/C25H34N5O2/c1-18-23(19(2)30(28-18)21-11-7-4-8-12-21)24-25(32)27-15-16-29(24)17-22(31)26-14-13-20-9-5-3-6-10-20/h4,7-9,11-12,24,29H,3,5-6,10,13-17H2,1-2H3,(H,26,31)(H,27,32)/t24-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1387.675134 |
| Input SMILES | O=C(C[NH+]1CCNC(=O)[C@H]1c1c(C)nn(c1C)c1ccccc1)NCCC1=CCCCC1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H34N5O2/c1-18-23(19(2)30(28-18)21-11-7-4-8-12-21)24-25(32)27-15-16-29(24)17-22(31)26-14-13-20-9-5-3-6-10-20/h4,7-9,11-12,24,29H,3,5-6,10,13-17H2,1-2H3,(H,26,31)(H,27,32)/t24-/m1/s1 |
| Total Energy | -1387.646033 |
| Entropy | 3.220594D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1387.645088 |
| Standard InChI Key | InChIKey=SLEAMQWSQSHDCS-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](C)[C]1[C@H]3[NH](CCNC3=O)CC(=O)NCCC4=CCCCC4 |
| SMILES | O=[C]([NH]CCC1=CCCCC1)C[NH]1CCNC(=O)[C@H]1[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1387.74111 |
| Thermal correction to Energy | 0.643645 |
| Thermal correction to Enthalpy | 0.644589 |
| Thermal correction to Gibbs energy | 0.548568 |
