| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1OC)[C@@H](CNC(=O)[C@@H]2CC(=O)N(C2)C3CC3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 448.22363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.30213 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.567721 |
| InChI | InChI=1/C26H30N3O4/c1-32-23-9-5-7-19(25(23)33-2)21(20-13-27-22-8-4-3-6-18(20)22)14-28-26(31)16-12-24(30)29(15-16)17-10-11-17/h3-9,16-17,21,27H,10-15H2,1-2H3,(H,28,31)/t16-,21-/m1/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1464.055499 |
| Input SMILES | COc1c(OC)cccc1[C@H](C1=c2ccccc2=[NH+]C1)CNC(=O)[C@@H]1CC(=O)N(C1)C1CC1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H30N3O4/c1-32-23-9-5-7-19(25(23)33-2)21(20-13-27-22-8-4-3-6-18(20)22)14-28-26(31)16-12-24(30)29(15-16)17-10-11-17/h3-9,16-17,21,27H,10-15H2,1-2H3,(H,28,31)/t16-,21-/m1/s1 |
| Total Energy | -1464.026536 |
| Entropy | 3.105652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.025592 |
| Standard InChI Key | InChIKey=MDOOHPHAQGNODD-IIBYNOLFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([C]1OC)[C@@H](CNC(=O)[C@H]2CN(C3CC3)C(=O)C2)C4=C5C=CC=C[C]5NC4 |
| SMILES | CO[C]1[C]([CH][CH][CH][C]1[C@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)CNC(=O)[C@@H]1CC(=O)N(C1)C1CC1)OC |
| Gibbs energy | -1464.118187 |
| Thermal correction to Energy | 0.596684 |
| Thermal correction to Enthalpy | 0.597629 |
| Thermal correction to Gibbs energy | 0.505033 |
