| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](NC(=S)N1)c2ccc(c(c2)OC)O)C(=O)N/N=C/c3ccc(cc3)C(=O)OC |
| Molar mass | 454.13109 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83575 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.454725 |
| InChI | InChI=1/C22H23N4O5S/c1-12-18(19(25-22(32)24-12)15-8-9-16(27)17(10-15)30-2)20(28)26-23-11-13-4-6-14(7-5-13)21(29)31-3/h4-11,19,24-25,27,32H,1-3H3,(H,26,28)/b23-11+/t19-/m0/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1835.070694 |
| Input SMILES | COC(=O)c1ccc(cc1)/C=N/NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(c(c1)OC)O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H23N4O5S/c1-12-18(19(25-22(32)24-12)15-8-9-16(27)17(10-15)30-2)20(28)26-23-11-13-4-6-14(7-5-13)21(29)31-3/h4-11,19,24-25,27,32H,1-3H3,(H,26,28)/b23-11+/t19-/m0/s1 |
| Total Energy | -1835.04168 |
| Entropy | 3.191011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1835.040736 |
| Standard InChI Key | InChIKey=PCEDNVZOPRPIAM-YRJNPLERSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2N[C](S)NC(=C2C(=O)N/N=C/[C]3[CH][CH][C]([CH][CH]3)C(=O)OC)C |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)/C=N/NC(=O)C1=C(C)N[C]([NH][C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O)S |
| Gibbs energy | -1835.135876 |
| Thermal correction to Energy | 0.483738 |
| Thermal correction to Enthalpy | 0.484682 |
| Thermal correction to Gibbs energy | 0.389542 |
