| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)C[NH+](C)Cc3ccc(s3)Cl |
| Molar mass | 490.16796 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84011 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.548859 |
| InChI | InChI=1/C23H29ClN5O3S/c1-15(2)11-28(19(30)14-27(3)13-17-9-10-18(24)33-17)20-21(25)29(23(32)26-22(20)31)12-16-7-5-4-6-8-16/h4-10,15,27H,11-14,25H2,1-3H3,(H,26,31,32)/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2240.971895 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)C[NH+](Cc1ccc(s1)Cl)C)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H29ClN5O3S/c1-15(2)11-28(19(30)14-27(3)13-17-9-10-18(24)33-17)20-21(25)29(23(32)26-22(20)31)12-16-7-5-4-6-8-16/h4-10,15,27H,11-14,25H2,1-3H3,(H,26,31,32) |
| Total Energy | -2240.941273 |
| Entropy | 3.323730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2240.940329 |
| Standard InChI Key | InChIKey=AYSCWKRYIWVGRW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)C[NH](C)Cc3sc(Cl)cc3 |
| SMILES | CC(C[N]([C](=O)C[NH](CC1=[CH][CH]=C(S1)Cl)C)[C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2241.039426 |
| Thermal correction to Energy | 0.57948 |
| Thermal correction to Enthalpy | 0.580424 |
| Thermal correction to Gibbs energy | 0.481327 |
