| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c(c(c(=O)[nH]c1=O)N(CC(C)C)C(=O)C[NH+](C)Cc2ccc(c(c2)Cl)Cl)N |
| Molar mass | 484.18822 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64747 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.578158 |
| InChI | InChI=1/C22H32Cl2N5O3/c1-13(2)9-28(19-20(25)29(10-14(3)4)22(32)26-21(19)31)18(30)12-27(5)11-15-6-7-16(23)17(24)8-15/h6-8,13-14,27H,9-12,25H2,1-5H3,(H,26,31,32)/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2266.816659 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+](Cc1ccc(c(c1)Cl)Cl)C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H32Cl2N5O3/c1-13(2)9-28(19-20(25)29(10-14(3)4)22(32)26-21(19)31)18(30)12-27(5)11-15-6-7-16(23)17(24)8-15/h6-8,13-14,27H,9-12,25H2,1-5H3,(H,26,31,32) |
| Total Energy | -2266.785203 |
| Entropy | 3.301057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2266.784259 |
| Standard InChI Key | InChIKey=IHBJOYRXDJOZGO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN1[C](N)[C](N(CC(C)C)C(=O)C[NH](C)C[C]2[CH][CH][C](Cl)[C](Cl)[CH]2)C(=O)NC1=O |
| SMILES | CC(CN([C]1[C](=O)NC(=O)N([C]1[NH2])CC(C)C)C(=O)C[NH](C[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C)C |
| Gibbs energy | -2266.88268 |
| Thermal correction to Energy | 0.609614 |
| Thermal correction to Enthalpy | 0.610558 |
| Thermal correction to Gibbs energy | 0.512137 |
