| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1ccccc1C(=O)[O-])C2=NC(=O)/C(=C/c3cccc4c3cccc4)/S2 |
| Molar mass | 387.08034 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7952 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.345232 |
| InChI | InChI=1/C22H15N2O3S/c1-24(18-12-5-4-11-17(18)21(26)27)22-23-20(25)19(28-22)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-13H,1H3/b19-13- |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1572.545295 |
| Input SMILES | O=C1N=C(S/C/1=C\c1cccc2c1cccc2)N(c1ccccc1C(=O)[O-])C |
| Number of orbitals | 454 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C22H15N2O3S/c1-24(18-12-5-4-11-17(18)21(26)27)22-23-20(25)19(28-22)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-13H,1H3/b19-13- |
| Total Energy | -1572.523727 |
| Entropy | 2.581150D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1572.522783 |
| Standard InChI Key | InChIKey=PTTRBORDGIQJRX-UYRXBGFRSA-N |
| Final Isomeric SMILES | CN([C]1[CH][CH][CH][CH][C]1C([O])=O)[C]2[N]C(=O)\C(S2)=C\C3=CC=C[C]4C=CC=C[C]34 |
| SMILES | O=[C]1[N][C]([N]([C]2[CH][CH][CH][CH][C]2[C]([O])=O)C)S/C/1=C\[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1572.59974 |
| Thermal correction to Energy | 0.3668 |
| Thermal correction to Enthalpy | 0.367744 |
| Thermal correction to Gibbs energy | 0.290787 |
