| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12[C@H]([C@@H](c3ccccc3O1)n4c(=O)/c(=C/c5ccc(c(c5)OC)OCC(=O)N)/sc4=N2)C(=O)OC |
| Molar mass | 509.12567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78867 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.490988 |
| InChI | InChI=1/C25H23N3O7S/c1-25-20(23(31)33-3)21(14-6-4-5-7-15(14)35-25)28-22(30)18(36-24(28)27-25)11-13-8-9-16(17(10-13)32-2)34-12-19(26)29/h4-11,20-21H,12H2,1-3H3,(H2,26,29)/b18-11-/t20-,21-,25+/m1/s1/f/h26H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2044.517032 |
| Input SMILES | COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1n2c(=O)/c(=C/c2ccc(c(c2)OC)OCC(=O)N)/s1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C25H23N3O7S/c1-25-20(23(31)33-3)21(14-6-4-5-7-15(14)35-25)28-22(30)18(36-24(28)27-25)11-13-8-9-16(17(10-13)32-2)34-12-19(26)29/h4-11,20-21H,12H2,1-3H3,(H2,26,29)/b18-11-/t20-,21-,25+/m1/s1 |
| Total Energy | -2044.486345 |
| Entropy | 3.295187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2044.485401 |
| Standard InChI Key | InChIKey=VNEXOPJERHWLAC-RLJPTRQNSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1[C@@H]2N3C(=O)\C(SC3=N[C@@]1(C)Oc4ccccc24)=C\c5ccc(OCC(N)=O)c(OC)c5 |
| SMILES | COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1n2c(=O)/c(=C/c2ccc(c(c2)OC)OCC(=O)N)/s1 |
| Gibbs energy | -2044.583647 |
| Thermal correction to Energy | 0.521675 |
| Thermal correction to Enthalpy | 0.522619 |
| Thermal correction to Gibbs energy | 0.424373 |
