| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+](CC=C)Cc3ccc(s3)Cl |
| Molar mass | 425.14142 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67822 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.481245 |
| InChI | InChI=1/C19H26ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13,23H,1,6-12H2,2H3,(H,21,27)(H,22,25)/t13-,19+/f/h21-22H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2033.327988 |
| Input SMILES | C=CC[NH+](Cc1ccc(s1)Cl)CC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C19H26ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13,23H,1,6-12H2,2H3,(H,21,27)(H,22,25)/t13-,19+ |
| Total Energy | -2033.301718 |
| Entropy | 2.965621D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2033.300774 |
| Standard InChI Key | InChIKey=PXVMRTXWYAHULA-XVDXERDNSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@@]2(CC1)NC(=O)N(NC(=O)C[NH](CC=C)Cc3sc(Cl)cc3)C2=O |
| SMILES | C=CC[NH](CC1=[CH][CH]=C(S1)Cl)CC(=O)NN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C |
| Gibbs energy | -2033.389194 |
| Thermal correction to Energy | 0.507515 |
| Thermal correction to Enthalpy | 0.508459 |
| Thermal correction to Gibbs energy | 0.420039 |
