GENERAL INFO

Title: 000268513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2OS
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: -967.816470600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5796 3.3644 0.0017 4.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5075 -95.4378 -84.3020 5.0137 -0.0095 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -967.816461585 Eh
Zero-point correction 0.158209 Eh
Thermal correction to Energy 0.169728 Eh
Thermal correction to Enthalpy 0.170672 Eh
Thermal correction to Gibbs Free Energy 0.119836 Eh
Sum of electronic and zero-point Energies -967.658252 Eh
Sum of electronic and thermal Energies -967.646734 Eh
Sum of electronic and thermal Enthalpies -967.645790 Eh
Sum of electronic and thermal Free Energies -967.696626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7499 -3.1736 0.0079 4.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3839 -96.4862 -84.3022 -1.2528 0.0134 0.0422

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