| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(n2c(=O)/c(=C/c3ccccc3)/sc2=C([C@@H]1c4ccccc4)C(=O)N)N |
| Molar mass | 447.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60064 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.445249 |
| InChI | InChI=1/C24H21N3O4S/c1-2-31-24(30)18-17(15-11-7-4-8-12-15)19(21(26)28)23-27(20(18)25)22(29)16(32-23)13-14-9-5-3-6-10-14/h3-13,17H,2,25H2,1H3,(H2,26,28)/b16-13-/t17-/m1/s1/f/h26H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1780.975447 |
| Input SMILES | CCOC(=O)C1=C(N)n2c(=C([C@@H]1c1ccccc1)C(=O)N)s/c(=C\c1ccccc1)/c2=O |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C24H21N3O4S/c1-2-31-24(30)18-17(15-11-7-4-8-12-15)19(21(26)28)23-27(20(18)25)22(29)16(32-23)13-14-9-5-3-6-10-14/h3-13,17H,2,25H2,1H3,(H2,26,28)/b16-13-/t17-/m1/s1 |
| Total Energy | -1780.948859 |
| Entropy | 2.929163D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.947915 |
| Standard InChI Key | InChIKey=YZOULDCEECZEST-VZVUQDNOSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](N)N2C(=O)\C(SC2=C([C@@H]1[C]3[CH][CH][CH][CH][CH]3)C(N)=O)=C\[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]([C]1[C]([NH2])n2c(=O)/c(=C/[C]3[CH][CH][CH][CH][CH]3)/sc2=C([C@@H]1[C]1[CH][CH][CH][CH][CH]1)C(=O)N)=O |
| Gibbs energy | -1781.035248 |
| Thermal correction to Energy | 0.471836 |
| Thermal correction to Enthalpy | 0.47278 |
| Thermal correction to Gibbs energy | 0.385447 |
