| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4c(c3)c(=O)n(c(=O)n4C)C |
| Molar mass | 512.20934 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11114 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.605112 |
| InChI | InChI=1/C28H39N5O3/c1-19(2)15-16-32(18-23(34)30-24(20(3)4)22-13-9-6-10-14-22)25-26(29)33(28(36)31-27(25)35)17-21-11-7-5-8-12-21/h5-14,19-20,24-26H,15-18,29H2,1-4H3,(H,30,34)(H,31,35,36)/t24-,25-,26-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1992.260703 |
| Input SMILES | CC1CCC(CC1)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)Cc1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H39N5O3/c1-19(2)15-16-32(18-23(34)30-24(20(3)4)22-13-9-6-10-14-22)25-26(29)33(28(36)31-27(25)35)17-21-11-7-5-8-12-21/h5-14,19-20,24-26H,15-18,29H2,1-4H3,(H,30,34)(H,31,35,36)/t24-,25-,26-/m1/s1 |
| Total Energy | -1992.228676 |
| Entropy | 3.445849D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1992.227732 |
| Standard InChI Key | InChIKey=VFYOXNMNGLZXPQ-TWJOJJKGSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)NC(=O)[C@@H](Cc2ccccc2)N[S](O)(=O)c3ccc4N(C)C(=O)N(C)C(=O)c4c3 |
| SMILES | C[C@@H]1CC[C@H](CC1)NC(=O)[C@H](N[S@](=O)(c1ccc2c(c1)c(=O)n(c(=O)n2C)C)O)Cc1ccccc1 |
| Gibbs energy | -1992.33047 |
| Thermal correction to Energy | 0.637138 |
| Thermal correction to Enthalpy | 0.638083 |
| Thermal correction to Gibbs energy | 0.535345 |
