retrievium

CCOC(=O)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)C(=O)N/N=C/[C@@H]3C=c4ccccc4=[NH+]C3=O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCOC(=O)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)C(=O)N/N=C/[C@@H]3C=c4ccccc4=[NH+]C3=O
Molar mass	469.15457
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	6.85204
Number of basis functions	549
Zero Point Vibrational Energy	0.500216
InChI	InChI=1/C23H25N4O5S/c1-2-32-23(31)18-15-8-4-6-10-17(15)33-22(18)26-20(29)21(30)27-24-12-14-11-13-7-3-5-9-16(13)25-19(14)28/h3,5,7,9,11-12,14,17,22H,2,4,6,8,10H2,1H3,(H,25,28)(H,26,29)(H,27,30)/b24-12+/t14-,17-,22-/m0/s1/f/h25-27H
Number of occupied orbitals	123
Energy at 0K	-1874.443994
Input SMILES	CCOC(=O)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)C(=O)N/N=C/[C@@H]1C=c2ccccc2=[NH+]C1=O
Number of orbitals	549
Number of virtual orbitals	426
Standard InChI	InChI=1S/C23H25N4O5S/c1-2-32-23(31)18-15-8-4-6-10-17(15)33-22(18)26-20(29)21(30)27-24-12-14-11-13-7-3-5-9-16(13)25-19(14)28/h3,5,7,9,11-12,14,17,22H,2,4,6,8,10H2,1H3,(H,25,28)(H,26,29)(H,27,30)/b24-12+/t14-,17-,22-/m0/s1
Total Energy	-1874.414851
Entropy	3.248432D-04
Number of imaginary frequencies	0
Enthalpy	-1874.413907
Standard InChI Key	InChIKey=TZCPUTFLNSZTMD-JCVMPDPUSA-N
Final Isomeric SMILES	CCOC(=O)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)C(=O)N\N=C\[C@@H]3[CH][C]4C=C[CH][CH][C]4NC3=O
SMILES	CCOC(=O)C1=C2CCCC[C@@H]2S[C@@H]1[NH][C](=O)C(=O)N/N=C/[C@@H]1[CH][C]2[CH]=[CH][CH][CH][C]2NC1=O
Gibbs energy	-1874.510759
Thermal correction to Energy	0.52936
Thermal correction to Enthalpy	0.530304
Thermal correction to Gibbs energy	0.433451