GENERAL INFO

Title: 000248208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3S
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: -832.611386185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7645 -1.3270 -0.0969 2.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0079 -72.7243 -74.6852 -3.6091 -1.1279 0.0749

JOB |

Energies

Energy Value Units
SCF Done: -832.611403884 Eh
Zero-point correction 0.132477 Eh
Thermal correction to Energy 0.142034 Eh
Thermal correction to Enthalpy 0.142978 Eh
Thermal correction to Gibbs Free Energy 0.096874 Eh
Sum of electronic and zero-point Energies -832.478926 Eh
Sum of electronic and thermal Energies -832.469370 Eh
Sum of electronic and thermal Enthalpies -832.468426 Eh
Sum of electronic and thermal Free Energies -832.514530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 -1.4993 0.0074 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8811 -72.2422 -74.7410 -5.8545 -0.0131 0.0021

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