| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](NC(=S)N1C)c2ccc(cc2)[N-]S(=O)(=O)c3cccc4c3nccc4)C(=O)OCC(C)C |
| Molar mass | 523.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.46512 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.536024 |
| InChI | InChI=1/C26H28N4O4S2/c1-16(2)15-34-25(31)22-17(3)30(4)26(35)28-24(22)19-10-12-20(13-11-19)29-36(32,33)21-9-5-7-18-8-6-14-27-23(18)21/h5-14,16,24,28,35H,15H2,1-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2312.009496 |
| Input SMILES | CC(COC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc(cc1)[N-]S(=O)(=O)c1cccc2c1nccc2)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H28N4O4S2/c1-16(2)15-34-25(31)22-17(3)30(4)26(35)28-24(22)19-10-12-20(13-11-19)29-36(32,33)21-9-5-7-18-8-6-14-27-23(18)21/h5-14,16,24,28,35H,15H2,1-4H3/t24-/m0/s1 |
| Total Energy | -2311.977841 |
| Entropy | 3.410062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2311.976897 |
| Standard InChI Key | InChIKey=MLDRSBPZFQDZBQ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC(C)COC(=O)C1=C(C)N(C)[C](S)N[C@H]1[C]2[CH][CH][C]([CH][CH]2)[N][S]([O])([O])C3=CC=C[C]4C=C[CH][N][C]34 |
| SMILES | CC(COC(=O)C1=C(C)N([C]([NH][C@H]1[C]1[CH][CH][C]([CH][CH]1)[N][S]([O])([O])[C]1=[CH][CH]=[CH][C]2[C]1[N][CH][CH]=[CH]2)S)C)C |
| Gibbs energy | -2312.078568 |
| Thermal correction to Energy | 0.567678 |
| Thermal correction to Enthalpy | 0.568622 |
| Thermal correction to Gibbs energy | 0.466951 |
