| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@@H](O1)C)[C@@H](C)CNC(=O)[C@@H](CC2=c3ccccc3=[NH+]C2)NC(=O)c4cccs4 |
| Molar mass | 469.22734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.36662 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.600907 |
| InChI | InChI=1/C25H33N4O3S/c1-16(29-14-17(2)32-18(3)15-29)12-27-24(30)22(28-25(31)23-9-6-10-33-23)11-19-13-26-21-8-5-4-7-20(19)21/h4-10,16-18,22,26H,11-15H2,1-3H3,(H,27,30)(H,28,31)/t16-,17-,18+,22+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1805.025118 |
| Input SMILES | C[C@@H]1O[C@H](C)CN(C1)[C@H](CNC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O3S/c1-16(29-14-17(2)32-18(3)15-29)12-27-24(30)22(28-25(31)23-9-6-10-33-23)11-19-13-26-21-8-5-4-7-20(19)21/h4-10,16-18,22,26H,11-15H2,1-3H3,(H,27,30)(H,28,31)/t16-,17-,18+,22+/m0/s1 |
| Total Energy | -1804.994931 |
| Entropy | 3.299782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.993987 |
| Standard InChI Key | InChIKey=YAAMXFMWFATFMK-VDVULAQNSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@@H](C)O1)[C@@H](C)CNC(=O)[C@@H](CC2=C3C=CC=C[C]3NC2)NC(=O)c4sccc4 |
| SMILES | C[C@@H]1O[C@H](C)CN(C1)[C@H](CNC(=O)[C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C1=[CH][CH]=[CH]S1)C |
| Gibbs energy | -1805.09237 |
| Thermal correction to Energy | 0.631094 |
| Thermal correction to Enthalpy | 0.632038 |
| Thermal correction to Gibbs energy | 0.533654 |
