| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCC[C@@H]1CNC(=O)[C@@H](C(C)C)NC(=O)c2ccc3c(c2)sc(n3)n4cccc4 |
| Molar mass | 454.22767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21915 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.585989 |
| InChI | InChI=1/C24H32N5O2S/c1-4-28-13-7-8-18(28)15-25-23(31)21(16(2)3)27-22(30)17-9-10-19-20(14-17)32-24(26-19)29-11-5-6-12-29/h5-6,9-12,14,16,18,21,28H,4,7-8,13,15H2,1-3H3,(H,25,31)(H,27,30)/t18-,21-/m1/s1/f/h25,27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1746.233897 |
| Input SMILES | CC[NH+]1CCC[C@@H]1CNC(=O)[C@@H](C(C)C)NC(=O)c1ccc2c(c1)sc(n2)n1cccc1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H32N5O2S/c1-4-28-13-7-8-18(28)15-25-23(31)21(16(2)3)27-22(30)17-9-10-19-20(14-17)32-24(26-19)29-11-5-6-12-29/h5-6,9-12,14,16,18,21,28H,4,7-8,13,15H2,1-3H3,(H,25,31)(H,27,30)/t18-,21-/m1/s1 |
| Total Energy | -1746.204928 |
| Entropy | 3.136743D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1746.203984 |
| Standard InChI Key | InChIKey=LVTYRMSSANOLCY-WIYYLYMNSA-N |
| Final Isomeric SMILES | CC[NH]1CCC[C@@H]1CNC(=O)[C@H](NC(=O)[C]2[CH][CH][C]3N=C(S[C]3[CH]2)n4cccc4)C(C)C |
| SMILES | CC[NH]1CCC[C@@H]1C[NH][C](=O)[C@@H](C(C)C)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1C=[CH][CH]=C1 |
| Gibbs energy | -1746.297506 |
| Thermal correction to Energy | 0.614958 |
| Thermal correction to Enthalpy | 0.615902 |
| Thermal correction to Gibbs energy | 0.52238 |
