GENERAL INFO

Title: 000273591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2S
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: -854.607242572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9569 -1.5193 0.0001 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8403 -67.6791 -84.0771 2.7203 0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -854.607246343 Eh
Zero-point correction 0.149640 Eh
Thermal correction to Energy 0.159650 Eh
Thermal correction to Enthalpy 0.160595 Eh
Thermal correction to Gibbs Free Energy 0.113073 Eh
Sum of electronic and zero-point Energies -854.457607 Eh
Sum of electronic and thermal Energies -854.447596 Eh
Sum of electronic and thermal Enthalpies -854.446652 Eh
Sum of electronic and thermal Free Energies -854.494174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8781 -1.6157 -0.0001 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0396 -67.8011 -84.0776 -3.0800 0.0007 0.0005

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