| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(c1c(n(c(=O)[nH]c1=O)CC(C)C)N)C(=O)C[NH+](C)Cc2ccc(cc2Cl)Cl |
| Molar mass | 484.18822 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13073 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.578132 |
| InChI | InChI=1/C22H32Cl2N5O3/c1-5-6-9-28(19-20(25)29(11-14(2)3)22(32)26-21(19)31)18(30)13-27(4)12-15-7-8-16(23)10-17(15)24/h7-8,10,14,27H,5-6,9,11-13,25H2,1-4H3,(H,26,31,32)/f/h26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2266.819752 |
| Input SMILES | CCCCN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)C[NH+](Cc1ccc(cc1Cl)Cl)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H32Cl2N5O3/c1-5-6-9-28(19-20(25)29(11-14(2)3)22(32)26-21(19)31)18(30)13-27(4)12-15-7-8-16(23)10-17(15)24/h7-8,10,14,27H,5-6,9,11-13,25H2,1-4H3,(H,26,31,32) |
| Total Energy | -2266.787953 |
| Entropy | 3.374509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2266.787009 |
| Standard InChI Key | InChIKey=PCLMQBYPQHARKL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN([C]1[C](N)N(CC(C)C)C(=O)NC1=O)C(=O)C[NH](C)C[C]2[CH][CH][C](Cl)[CH][C]2Cl |
| SMILES | CCCC[N]([C](=O)C[NH](C[C]1[CH][CH][C]([CH][C]1Cl)Cl)C)[C]1[C](N)N(C(=O)NC1=O)CC(C)C |
| Gibbs energy | -2266.88762 |
| Thermal correction to Energy | 0.609931 |
| Thermal correction to Enthalpy | 0.610876 |
| Thermal correction to Gibbs energy | 0.510264 |
