| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCCC(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccc(cc4)n5cccc5 |
| Molar mass | 485.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91112 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.679477 |
| InChI | InChI=1/C30H37N4O2/c35-28(10-6-9-24-7-2-1-3-8-24)34-22-27(30(23-34)15-17-31-18-16-30)29(36)32-21-25-11-13-26(14-12-25)33-19-4-5-20-33/h1-5,7-8,11-14,19-20,27H,6,9-10,15-18,21-23,31H2,(H,32,36)/t27-/m0/s1/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1524.26292 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)CCCc1ccccc1)NCc1ccc(cc1)n1cccc1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C30H37N4O2/c35-28(10-6-9-24-7-2-1-3-8-24)34-22-27(30(23-34)15-17-31-18-16-30)29(36)32-21-25-11-13-26(14-12-25)33-19-4-5-20-33/h1-5,7-8,11-14,19-20,27H,6,9-10,15-18,21-23,31H2,(H,32,36)/t27-/m0/s1 |
| Total Energy | -1524.231822 |
| Entropy | 3.490927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1524.230877 |
| Standard InChI Key | InChIKey=WJDRHMDBQDSMOU-MHZLTWQESA-N |
| Final Isomeric SMILES | O=C(CCCc1ccccc1)N2C[C@@H](C(=O)NCc3ccc(cc3)n4cccc4)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)CCCc1ccccc1)NCc1ccc(cc1)n1cccc1 |
| Gibbs energy | -1524.334959 |
| Thermal correction to Energy | 0.710576 |
| Thermal correction to Enthalpy | 0.71152 |
| Thermal correction to Gibbs energy | 0.607438 |
