GENERAL INFO

Title: 000180478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 1 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: -891.693796835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7341 -1.0797 -1.7864 2.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6250 -72.9857 -76.2145 1.5440 8.2212 -3.1954

JOB |

Energies

Energy Value Units
SCF Done: -891.693790189 Eh
Zero-point correction 0.147470 Eh
Thermal correction to Energy 0.158191 Eh
Thermal correction to Enthalpy 0.159135 Eh
Thermal correction to Gibbs Free Energy 0.109040 Eh
Sum of electronic and zero-point Energies -891.546320 Eh
Sum of electronic and thermal Energies -891.535599 Eh
Sum of electronic and thermal Enthalpies -891.534655 Eh
Sum of electronic and thermal Free Energies -891.584750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 -0.8535 1.9270 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5704 -72.4698 -77.7463 0.9920 9.8444 2.4678

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