| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)CNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 463.11617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40419 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.440785 |
| InChI | InChI=1/C19H21N5O7S/c1-2-29-14(26)8-22-13(25)9-24(10-3-4-11-12(7-10)31-6-5-30-11)19(28)17-15(20)16(18(21)27)23-32-17/h3-4,7H,2,5-6,8-9,20H2,1H3,(H2,21,27)(H,22,25)/f/h22H,21H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1925.112924 |
| Input SMILES | CCOC(=O)CNC(=O)CN(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C19H21N5O7S/c1-2-29-14(26)8-22-13(25)9-24(10-3-4-11-12(7-10)31-6-5-30-11)19(28)17-15(20)16(18(21)27)23-32-17/h3-4,7H,2,5-6,8-9,20H2,1H3,(H2,21,27)(H,22,25) |
| Total Energy | -1925.083776 |
| Entropy | 3.225792D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1925.082832 |
| Standard InChI Key | InChIKey=TWDVSWQSHLVRBT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)CNC(=O)CN([C]1[CH][CH][C]2OCCO[C]2[CH]1)C(=O)[C]3S[N][C]([C]3N)C(N)=O |
| SMILES | CCOC(=O)CNC(=O)CN(C(=O)[C]1[C]([C]([N]S1)[C]([NH2])=O)N)[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1925.179009 |
| Thermal correction to Energy | 0.469932 |
| Thermal correction to Enthalpy | 0.470877 |
| Thermal correction to Gibbs energy | 0.3747 |
