GENERAL INFO

Title: 000150166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1042.84357487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7491 0.9172 -1.1076 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9088 -92.5277 -93.1679 11.0446 -13.0102 -3.1577

JOB |

Energies

Energy Value Units
SCF Done: -1042.84355282 Eh
Zero-point correction 0.159437 Eh
Thermal correction to Energy 0.172987 Eh
Thermal correction to Enthalpy 0.173931 Eh
Thermal correction to Gibbs Free Energy 0.117228 Eh
Sum of electronic and zero-point Energies -1042.684115 Eh
Sum of electronic and thermal Energies -1042.670566 Eh
Sum of electronic and thermal Enthalpies -1042.669622 Eh
Sum of electronic and thermal Free Energies -1042.726325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 -1.3769 0.2825 3.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5416 -90.5599 -95.9631 -17.3480 -0.2292 -0.4762

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