GENERAL INFO

Title: 000140790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -851.539255717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 -0.0009 0.0000 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9669 -57.4463 -63.4954 -0.0074 0.0017 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -851.539255718 Eh
Zero-point correction 0.112305 Eh
Thermal correction to Energy 0.122384 Eh
Thermal correction to Enthalpy 0.123328 Eh
Thermal correction to Gibbs Free Energy 0.076421 Eh
Sum of electronic and zero-point Energies -851.426951 Eh
Sum of electronic and thermal Energies -851.416872 Eh
Sum of electronic and thermal Enthalpies -851.415927 Eh
Sum of electronic and thermal Free Energies -851.462834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 -0.0001 0.0003 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9534 -57.4463 -63.4954 -0.0004 -0.0005 -0.0013

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