| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]4CCCC4 |
| Molar mass | 435.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43439 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.627719 |
| InChI | InChI=1/C26H35N4O2/c1-18(2)19-6-9-22(10-7-19)28-26(32)25(31)27-17-24(30-13-4-5-14-30)20-8-11-23-21(16-20)12-15-29(23)3/h6-11,16,18,24,30H,4-5,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/t24-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1371.706616 |
| Input SMILES | CC(c1ccc(cc1)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H35N4O2/c1-18(2)19-6-9-22(10-7-19)28-26(32)25(31)27-17-24(30-13-4-5-14-30)20-8-11-23-21(16-20)12-15-29(23)3/h6-11,16,18,24,30H,4-5,12-15,17H2,1-3H3,(H,27,31)(H,28,32)/t24-/m1/s1 |
| Total Energy | -1371.677458 |
| Entropy | 3.208922D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1371.676514 |
| Standard InChI Key | InChIKey=SPRZQZVCSMSVEP-XMMPIXPASA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C(=O)NC[C@H]([C]2[CH][CH][C]3[C]([CH]2)CCN3C)[NH]4CCCC4 |
| SMILES | O=[C]([NH]C[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCN2C)[NH]1CCCC1)[C]([NH][C]1[CH][CH][C]([CH][CH]1)C(C)C)=O |
| Gibbs energy | -1371.772188 |
| Thermal correction to Energy | 0.656877 |
| Thermal correction to Enthalpy | 0.657821 |
| Thermal correction to Gibbs energy | 0.562147 |
