| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C=C\2/C(=O)N(c3ccccc3S2)CC(=O)NCC[NH+](Cc4ccccc4)C(C)C |
| Molar mass | 500.23717 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06922 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.634809 |
| InChI | InChI=1/C30H34N3O2S/c1-22(2)32(20-25-9-5-4-6-10-25)18-17-31-29(34)21-33-26-11-7-8-12-27(26)36-28(30(33)35)19-24-15-13-23(3)14-16-24/h4-16,19,22,32H,17-18,20-21H2,1-3H3,(H,31,34)/b28-19-/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1865.63413 |
| Input SMILES | O=C(CN1C(=O)/C(=C/c2ccc(cc2)C)/Sc2c1cccc2)NCC[NH+](C(C)C)Cc1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C30H34N3O2S/c1-22(2)32(20-25-9-5-4-6-10-25)18-17-31-29(34)21-33-26-11-7-8-12-27(26)36-28(30(33)35)19-24-15-13-23(3)14-16-24/h4-16,19,22,32H,17-18,20-21H2,1-3H3,(H,31,34)/b28-19- |
| Total Energy | -1865.602299 |
| Entropy | 3.443435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.601355 |
| Standard InChI Key | InChIKey=QFWOHQVDALPWFT-USHMODERSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)/C=C/2S[C]3[CH][CH][CH][CH][C]3N(CC(=O)NCC[NH](C[C]4[CH][CH][CH][CH][CH]4)C(C)C)C2=O |
| SMILES | CC([NH](C[C]1[CH][CH][CH][CH][CH]1)CC[NH][C](=O)CN1C(=O)/C(=C/[C]2[CH][CH][C]([CH][CH]2)C)/S[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1865.704021 |
| Thermal correction to Energy | 0.66664 |
| Thermal correction to Enthalpy | 0.667585 |
| Thermal correction to Gibbs energy | 0.564918 |
