| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(C)c1cc(nc(n1)SCc2ccc(cc2)C(=O)N(C)CCc3ccc(c(c3)OC)OC)Cl |
| Molar mass | 528.19619 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70678 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.609553 |
| InChI | InChI=1/C27H33ClN4O3S/c1-6-14-31(2)25-17-24(28)29-27(30-25)36-18-20-7-10-21(11-8-20)26(33)32(3)15-13-19-9-12-22(34-4)23(16-19)35-5/h7-12,16-17H,6,13-15,18H2,1-5H3 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2340.421957 |
| Input SMILES | CCCN(c1nc(SCc2ccc(cc2)C(=O)N(CCc2ccc(c(c2)OC)OC)C)nc(c1)Cl)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33ClN4O3S/c1-6-14-31(2)25-17-24(28)29-27(30-25)36-18-20-7-10-21(11-8-20)26(33)32(3)15-13-19-9-12-22(34-4)23(16-19)35-5/h7-12,16-17H,6,13-15,18H2,1-5H3 |
| Total Energy | -2340.386622 |
| Entropy | 3.782660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2340.385678 |
| Standard InChI Key | InChIKey=HKGFMTSLPVDNSC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(C)c1cc(Cl)nc(SCc2ccc(cc2)C(=O)N(C)CCc3ccc(OC)c(OC)c3)n1 |
| SMILES | CCCN(c1nc(SCc2ccc(cc2)C(=O)N(CCc2ccc(c(c2)OC)OC)C)nc(c1)Cl)C |
| Gibbs energy | -2340.498458 |
| Thermal correction to Energy | 0.644888 |
| Thermal correction to Enthalpy | 0.645832 |
| Thermal correction to Gibbs energy | 0.533052 |
