GENERAL INFO

Title: 000275300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2S
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: -984.132601320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -3.1168 0.1091 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5428 -83.2733 -84.8368 -10.9017 -0.0472 0.4141

JOB |

Energies

Energy Value Units
SCF Done: -984.132598249 Eh
Zero-point correction 0.162069 Eh
Thermal correction to Energy 0.175013 Eh
Thermal correction to Enthalpy 0.175957 Eh
Thermal correction to Gibbs Free Energy 0.121779 Eh
Sum of electronic and zero-point Energies -983.970530 Eh
Sum of electronic and thermal Energies -983.957586 Eh
Sum of electronic and thermal Enthalpies -983.956641 Eh
Sum of electronic and thermal Free Energies -984.010819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2679 3.1182 -0.0013 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4396 -82.8662 -84.8187 -10.1488 -0.0083 -0.0060

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