| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C |
| Molar mass | 468.14674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96175 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.48457 |
| InChI | InChI=1/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1874.187988 |
| Input SMILES | CCOC(=O)c1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(=O)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29) |
| Total Energy | -1874.157697 |
| Entropy | 3.380547D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.156752 |
| Standard InChI Key | InChIKey=JCFREHWLSYJGNZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2CCNC(C)=O |
| SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1CCNC(=O)C |
| Gibbs energy | -1874.257543 |
| Thermal correction to Energy | 0.514861 |
| Thermal correction to Enthalpy | 0.515806 |
| Thermal correction to Gibbs energy | 0.415015 |
