| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)c1ccc(cc1)Cn2c(=O)c3ccccc3nc2SCC(=O)Nc4ccccc4Cl |
| Molar mass | 520.13359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92855 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.515319 |
| InChI | InChI=1/C27H25ClN4O3S/c1-2-15-29-25(34)19-13-11-18(12-14-19)16-32-26(35)20-7-3-5-9-22(20)31-27(32)36-17-24(33)30-23-10-6-4-8-21(23)28/h3-14H,2,15-17H2,1H3,(H,29,34)(H,30,33)/f/h29-30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2335.948729 |
| Input SMILES | CCCNC(=O)c1ccc(cc1)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H25ClN4O3S/c1-2-15-29-25(34)19-13-11-18(12-14-19)16-32-26(35)20-7-3-5-9-22(20)31-27(32)36-17-24(33)30-23-10-6-4-8-21(23)28/h3-14H,2,15-17H2,1H3,(H,29,34)(H,30,33) |
| Total Energy | -2335.917508 |
| Entropy | 3.468556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2335.916564 |
| Standard InChI Key | InChIKey=PNTSRCIIEDTGJK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCNC(=O)c1ccc(CN2C(=O)c3ccccc3N=C2SCC(=O)Nc4ccccc4Cl)cc1 |
| SMILES | CCCNC(=O)c1ccc(cc1)Cn1c(SCC(=O)Nc2ccccc2Cl)nc2c(c1=O)cccc2 |
| Gibbs energy | -2336.019979 |
| Thermal correction to Energy | 0.54654 |
| Thermal correction to Enthalpy | 0.547484 |
| Thermal correction to Gibbs energy | 0.444069 |
