| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)N3C[C@@H](C4(C3)CC[NH2+]CC4)C(=O)N[C@H]5CCCC[C@@H]5C |
| Molar mass | 533.20862 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68393 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.64673 |
| InChI | InChI=1/C27H37Cl2N4O3/c1-16-6-3-4-9-21(16)31-25(34)18-14-33(15-27(18)10-12-30-13-11-27)26(35)22-17(2)36-32-24(22)23-19(28)7-5-8-20(23)29/h5,7-8,16-18,21-22H,3-4,6,9-15,30H2,1-2H3,(H,31,34)/t16-,17-,18+,21-,22-/m0/s1/f/h31H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2403.316603 |
| Input SMILES | O=C([C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(C)onc1c1c(Cl)cccc1Cl)N[C@H]1CCCC[C@@H]1C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H37Cl2N4O3/c1-16-6-3-4-9-21(16)31-25(34)18-14-33(15-27(18)10-12-30-13-11-27)26(35)22-17(2)36-32-24(22)23-19(28)7-5-8-20(23)29/h5,7-8,16-18,21-22H,3-4,6,9-15,30H2,1-2H3,(H,31,34)/t16-,17-,18+,21-,22-/m0/s1 |
| Total Energy | -2403.28461 |
| Entropy | 3.382358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2403.283666 |
| Standard InChI Key | InChIKey=YQSKZNVHRCVDIT-GWUZYQLFSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@@H]1NC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C@H]4[C@H](C)ON=C4c5c(Cl)cccc5Cl |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)[C@H]1[C@H](C)ON=C1c1c(Cl)cccc1Cl)N[C@H]1CCCC[C@@H]1C |
| Gibbs energy | -2403.384511 |
| Thermal correction to Energy | 0.678723 |
| Thermal correction to Enthalpy | 0.679667 |
| Thermal correction to Gibbs energy | 0.578822 |
