| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]4CCCCC4 |
| Molar mass | 449.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71222 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.65981 |
| InChI | InChI=1/C27H37N4O2/c1-19-9-7-11-23(20(19)2)29-27(33)26(32)28-18-25(31-15-5-4-6-16-31)22-12-13-24-21(17-22)10-8-14-30(24)3/h7,9,11-13,17,25,31H,4-6,8,10,14-16,18H2,1-3H3,(H,28,32)(H,29,33)/t25-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1410.713808 |
| Input SMILES | O=C(C(=O)NC[C@@H]([NH+]1CCCCC1)c1ccc2c(c1)CCCN2C)Nc1cccc(c1C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C27H37N4O2/c1-19-9-7-11-23(20(19)2)29-27(33)26(32)28-18-25(31-15-5-4-6-16-31)22-12-13-24-21(17-22)10-8-14-30(24)3/h7,9,11-13,17,25,31H,4-6,8,10,14-16,18H2,1-3H3,(H,28,32)(H,29,33)/t25-/m1/s1 |
| Total Energy | -1410.683948 |
| Entropy | 3.246151D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.683004 |
| Standard InChI Key | InChIKey=OLASQOLJURDUJU-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](NC(=O)C(=O)NC[C@H]([C]2[CH][CH][C]3[C]([CH]2)CCCN3C)[NH]4CCCCC4)[C]1C |
| SMILES | O=[C]([NH][C]1[CH][CH][CH][C]([C]1C)C)[C]([NH]C[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCCN2C)[NH]1CCCCC1)=O |
| Gibbs energy | -1410.779788 |
| Thermal correction to Energy | 0.689669 |
| Thermal correction to Enthalpy | 0.690613 |
| Thermal correction to Gibbs energy | 0.593829 |
