GENERAL INFO

Title: 000080464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -928.784174266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6605 1.8496 -0.3602 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1248 -63.7491 -79.8088 2.8021 -3.7360 -4.5946

JOB |

Energies

Energy Value Units
SCF Done: -928.784164703 Eh
Zero-point correction 0.143182 Eh
Thermal correction to Energy 0.155641 Eh
Thermal correction to Enthalpy 0.156586 Eh
Thermal correction to Gibbs Free Energy 0.103855 Eh
Sum of electronic and zero-point Energies -928.640982 Eh
Sum of electronic and thermal Energies -928.628523 Eh
Sum of electronic and thermal Enthalpies -928.627579 Eh
Sum of electronic and thermal Free Energies -928.680310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7364 1.7552 0.2430 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9272 -62.5080 -80.3345 -3.3206 -3.9886 3.2039

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