| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C=N/N=C/2\NC(=O)[C@@H](S2)CC(=O)NCCCCCC(=O)[O-] |
| Molar mass | 415.144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.68307 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.444654 |
| InChI | InChI=1/C20H23N4O4S/c25-17(21-12-6-2-5-11-18(26)27)14-16-19(28)23-20(29-16)24-22-13-7-10-15-8-3-1-4-9-15/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2,(H,21,25)(H,23,24,28)/b10-7+,22-13+/t16-/m0/s1/f/h21,23H/b10-7+,22-13+,24-20+ |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1685.106699 |
| Input SMILES | O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)/NC1=O)NCCCCCC(=O)[O-] |
| Number of orbitals | 485 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H23N4O4S/c25-17(21-12-6-2-5-11-18(26)27)14-16-19(28)23-20(29-16)24-22-13-7-10-15-8-3-1-4-9-15/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2,(H,21,25)(H,23,24,28)/b10-7+,22-13+/t16-/m0/s1 |
| Total Energy | -1685.078836 |
| Entropy | 3.278551D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.077892 |
| Standard InChI Key | InChIKey=NENWPDKJNDZKTA-JJMZIDGTSA-N |
| Final Isomeric SMILES | [O][C]([O])CCCCCNC(=O)C[C@@H]1SC(/NC1=O)=N/N=C/C=C/[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | O=C1N/C(=N\N=C\C=C\[C]2[CH][CH][CH][CH][CH]2)/S[C@H]1C[C]([NH]CCCCC[C]([O])[O])=O |
| Gibbs energy | -1685.175642 |
| Thermal correction to Energy | 0.472517 |
| Thermal correction to Enthalpy | 0.473461 |
| Thermal correction to Gibbs energy | 0.375711 |
