| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1c(cccn1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c([nH]c5c4cccc5)C |
| Molar mass | 506.25897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70704 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.661656 |
| InChI | InChI=1/C28H36N5O2S/c1-3-36-26-22(8-6-13-31-26)27(35)33-17-23(28(18-33)11-15-29-16-12-28)25(34)30-14-10-20-19(2)32-24-9-5-4-7-21(20)24/h4-9,13,23,32H,3,10-12,14-18,29H2,1-2H3,(H,30,34)/t23-/m1/s1/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1899.939552 |
| Input SMILES | CCSc1ncccc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1c(C)[nH]c2c1cccc2 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C28H36N5O2S/c1-3-36-26-22(8-6-13-31-26)27(35)33-17-23(28(18-33)11-15-29-16-12-28)25(34)30-14-10-20-19(2)32-24-9-5-4-7-21(20)24/h4-9,13,23,32H,3,10-12,14-18,29H2,1-2H3,(H,30,34)/t23-/m1/s1 |
| Total Energy | -1899.907038 |
| Entropy | 3.504478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1899.906094 |
| Standard InChI Key | InChIKey=DWLARISDYPLDGC-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCSc1ncccc1C(=O)N2C[C@H](C(=O)NCCc3c(C)[nH]c4ccccc34)C5(CC[NH2]CC5)C2 |
| SMILES | CCSc1ncccc1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1c(C)[nH]c2c1cccc2 |
| Gibbs energy | -1900.01058 |
| Thermal correction to Energy | 0.69417 |
| Thermal correction to Enthalpy | 0.695115 |
| Thermal correction to Gibbs energy | 0.590629 |
