GENERAL INFO

Title: 000019050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 2 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: -926.338216071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4741 -4.0604 0.3531 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7570 -71.3157 -76.0293 2.0641 -0.1171 -0.3835

JOB |

Energies

Energy Value Units
SCF Done: -926.338216128 Eh
Zero-point correction 0.100735 Eh
Thermal correction to Energy 0.111045 Eh
Thermal correction to Enthalpy 0.111989 Eh
Thermal correction to Gibbs Free Energy 0.062094 Eh
Sum of electronic and zero-point Energies -926.237481 Eh
Sum of electronic and thermal Energies -926.227171 Eh
Sum of electronic and thermal Enthalpies -926.226227 Eh
Sum of electronic and thermal Free Energies -926.276122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8736 4.2450 0.0028 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3969 -71.5039 -76.0606 -7.3358 -0.0155 -0.0103

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