| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCCC(C)C)NC(=O)CC[C@@H]1C(=O)N(C(=N1)O)CCC2=c3cc(ccc3=[NH+]C2)OC |
| Molar mass | 457.28148 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.61152 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.649255 |
| InChI | InChI=1/C25H37N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22,26H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/t17-,22-/m1/s1/f/h27,32H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1484.69337 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O |
| Number of orbitals | 569 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C25H37N4O4/c1-16(2)6-5-7-17(3)27-23(30)11-10-22-24(31)29(25(32)28-22)13-12-18-15-26-21-9-8-19(33-4)14-20(18)21/h8-9,14,16-17,22,26H,5-7,10-13,15H2,1-4H3,(H,27,30)(H,28,32)/t17-,22-/m1/s1 |
| Total Energy | -1484.660368 |
| Entropy | 3.571424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1484.659424 |
| Standard InChI Key | InChIKey=GVPGDMFZSJMORQ-VGOFRKELSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCN3C(=N[C@H](CCC(=O)N[C@H](C)CCCC(C)C)C3=O)O)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCN1C(=N[C@@H](C1=O)CCC(=O)N[C@@H](CCCC(C)C)C)O)C[NH]2 |
| Gibbs energy | -1484.765906 |
| Thermal correction to Energy | 0.682256 |
| Thermal correction to Enthalpy | 0.683201 |
| Thermal correction to Gibbs energy | 0.576719 |
