GENERAL INFO

Title: 000146273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -812.148598136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0509 -0.6766 -0.0010 5.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8466 -60.9152 -58.1874 6.5923 -0.0046 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -812.148603408 Eh
Zero-point correction 0.081820 Eh
Thermal correction to Energy 0.090425 Eh
Thermal correction to Enthalpy 0.091370 Eh
Thermal correction to Gibbs Free Energy 0.047077 Eh
Sum of electronic and zero-point Energies -812.066784 Eh
Sum of electronic and thermal Energies -812.058178 Eh
Sum of electronic and thermal Enthalpies -812.057234 Eh
Sum of electronic and thermal Free Energies -812.101526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0875 -0.2979 -0.0010 5.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5736 -62.0131 -58.1875 5.7339 -0.0048 0.0003

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