| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1C(=O)/C(=C/c2c(nc3ccc(cn3c2=O)C)N4CCN(CC4)c5ccccc5)/SC1=S |
| Molar mass | 521.19192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.49342 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.590717 |
| InChI | InChI=1/C27H36N5O2S2/c1-3-4-12-31-26(34)22(36-27(31)35)17-21-24(28-23-11-10-19(2)18-32(23)25(21)33)30-15-13-29(14-16-30)20-8-6-5-7-9-20/h5-11,17-18,21,23-24,27-28,32,35H,3-4,12-16H2,1-2H3/b22-17-/t21-,23-,24+,27+/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2256.763952 |
| Input SMILES | CCCCN1C(=S)S/C(=C\c2c(nc3n(c2=O)cc(cc3)C)N2CCN(CC2)c2ccccc2)/C1=O |
| Number of orbitals | 610 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H36N5O2S2/c1-3-4-12-31-26(34)22(36-27(31)35)17-21-24(28-23-11-10-19(2)18-32(23)25(21)33)30-15-13-29(14-16-30)20-8-6-5-7-9-20/h5-11,17-18,21,23-24,27-28,32,35H,3-4,12-16H2,1-2H3/b22-17-/t21-,23-,24+,27+/m1/s1 |
| Total Energy | -2256.732151 |
| Entropy | 3.384270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2256.731207 |
| Standard InChI Key | InChIKey=MEKOSYUDVUNSAX-FWWGAGBPSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H](S)S\C(=C/[C@@H]2[C@@H](N[C@H]3C=CC(=C[NH]3C2=O)C)N4CCN(CC4)c5ccccc5)C1=O |
| SMILES | CCCCN1[C@@H](S)S/C(=C\[C@@H]2[C@@H](N[C@@H]3[NH](C2=O)C=C(C=C3)C)N2CCN(CC2)c2ccccc2)/C1=O |
| Gibbs energy | -2256.832109 |
| Thermal correction to Energy | 0.622518 |
| Thermal correction to Enthalpy | 0.623462 |
| Thermal correction to Gibbs energy | 0.522559 |
