| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c(c2=O)/C=C/3\C(=O)N(C(=S)S3)Cc4ccc(cc4)OC)N5CCCCCC5 |
| Molar mass | 522.17593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.87981 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.578438 |
| InChI | InChI=1/C27H37N4O3S2/c1-18-8-7-15-30-23(18)28-24(29-13-5-3-4-6-14-29)21(25(30)32)16-22-26(33)31(27(35)36-22)17-19-9-11-20(34-2)12-10-19/h7,9-12,15-16,18,21,23-24,27-28,30,35H,3-6,8,13-14,17H2,1-2H3/b22-16+/t18-,21+,23-,24+,27+/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2276.60083 |
| Input SMILES | COc1ccc(cc1)CN1C(=S)S/C(=C/c2c(nc3n(c2=O)cccc3C)N2CCCCCC2)/C1=O |
| Number of orbitals | 608 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H37N4O3S2/c1-18-8-7-15-30-23(18)28-24(29-13-5-3-4-6-14-29)21(25(30)32)16-22-26(33)31(27(35)36-22)17-19-9-11-20(34-2)12-10-19/h7,9-12,15-16,18,21,23-24,27-28,30,35H,3-6,8,13-14,17H2,1-2H3/b22-16+/t18-,21+,23-,24+,27+/m0/s1 |
| Total Energy | -2276.569509 |
| Entropy | 3.321248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2276.568564 |
| Standard InChI Key | InChIKey=XCBXONZEHOASSP-QOYOXCHZSA-N |
| Final Isomeric SMILES | COc1ccc(CN2[C@H](S)S\C(=C\[C@@H]3[C@H](N[C@@H]4[C@@H](C)CC=C[NH]4C3=O)N5CCCCCC5)C2=O)cc1 |
| SMILES | COc1ccc(cc1)CN1[C@H](S)S/C(=C/[C@@H]2[C@H](N[C@H]3[NH](C2=O)C=CC[C@@H]3C)N2CCCCCC2)/C1=O |
| Gibbs energy | -2276.667587 |
| Thermal correction to Energy | 0.60976 |
| Thermal correction to Enthalpy | 0.610704 |
| Thermal correction to Gibbs energy | 0.511681 |
