GENERAL INFO

Title: 000190735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -1060.21970029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 2.6219 -0.5043 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3535 -86.3382 -98.4280 19.3181 -1.6472 -0.8724

JOB |

Energies

Energy Value Units
SCF Done: -1060.21970094 Eh
Zero-point correction 0.174270 Eh
Thermal correction to Energy 0.188531 Eh
Thermal correction to Enthalpy 0.189475 Eh
Thermal correction to Gibbs Free Energy 0.132438 Eh
Sum of electronic and zero-point Energies -1060.045431 Eh
Sum of electronic and thermal Energies -1060.031170 Eh
Sum of electronic and thermal Enthalpies -1060.030226 Eh
Sum of electronic and thermal Free Energies -1060.087263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 -2.6716 -0.0392 2.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4952 -87.6483 -98.5214 19.2067 0.1394 0.0342

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