GENERAL INFO

Title: 000164880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 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: -868.436613146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3239 7.1530 0.0014 8.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9579 -64.4279 -74.0280 5.6729 -0.0043 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -868.436618473 Eh
Zero-point correction 0.105479 Eh
Thermal correction to Energy 0.115261 Eh
Thermal correction to Enthalpy 0.116206 Eh
Thermal correction to Gibbs Free Energy 0.070309 Eh
Sum of electronic and zero-point Energies -868.331140 Eh
Sum of electronic and thermal Energies -868.321357 Eh
Sum of electronic and thermal Enthalpies -868.320413 Eh
Sum of electronic and thermal Free Energies -868.366310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 8.9142 0.0017 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7513 -71.0145 -74.0269 -1.4138 0.0012 0.0049

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