GENERAL INFO

Title: 000095607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -966.390166179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2135 3.4776 1.9409 5.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8654 -84.5915 -87.1649 -12.5808 -7.4011 5.7449

JOB |

Energies

Energy Value Units
SCF Done: -966.390138692 Eh
Zero-point correction 0.204065 Eh
Thermal correction to Energy 0.217511 Eh
Thermal correction to Enthalpy 0.218455 Eh
Thermal correction to Gibbs Free Energy 0.162809 Eh
Sum of electronic and zero-point Energies -966.186074 Eh
Sum of electronic and thermal Energies -966.172628 Eh
Sum of electronic and thermal Enthalpies -966.171684 Eh
Sum of electronic and thermal Free Energies -966.227330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0460 -4.1505 -0.1338 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2263 -82.9418 -91.5025 16.8835 -0.4647 -1.2179

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