| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](CNC(=O)CN2C(=O)C3(CCC(CC3)C(C)(C)C)NC2=O)[NH+](C)C |
| Molar mass | 443.30222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.37183 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.673169 |
| InChI | InChI=1/C25H39N4O3/c1-17-7-9-18(10-8-17)20(28(5)6)15-26-21(30)16-29-22(31)25(27-23(29)32)13-11-19(12-14-25)24(2,3)4/h7-10,19-20,28H,11-16H2,1-6H3,(H,26,30)(H,27,32)/t19-,20-,25+/m0/s1/f/h26-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1411.025131 |
| Input SMILES | O=C(CN1C(=O)NC2(C1=O)CCC(CC2)C(C)(C)C)NC[C@@H](c1ccc(cc1)C)[NH+](C)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H39N4O3/c1-17-7-9-18(10-8-17)20(28(5)6)15-26-21(30)16-29-22(31)25(27-23(29)32)13-11-19(12-14-25)24(2,3)4/h7-10,19-20,28H,11-16H2,1-6H3,(H,26,30)(H,27,32)/t19-,20-,25+/m0/s1 |
| Total Energy | -1410.993711 |
| Entropy | 3.329163D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.992767 |
| Standard InChI Key | InChIKey=JAGKPTASSOLSJH-ZYLNGJIFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)CN2C(=O)N[C@]3(CC[C@H](CC3)C(C)(C)C)C2=O)[NH](C)C |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C(C)(C)C)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[NH](C)C |
| Gibbs energy | -1411.092026 |
| Thermal correction to Energy | 0.704588 |
| Thermal correction to Enthalpy | 0.705532 |
| Thermal correction to Gibbs energy | 0.606273 |
