GENERAL INFO

Title: 000088157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1096.96039900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6757 -1.2784 -0.2793 6.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3567 -94.2127 -99.9259 -18.8335 -7.0994 -2.2991

JOB |

Energies

Energy Value Units
SCF Done: -1096.96042596 Eh
Zero-point correction 0.155919 Eh
Thermal correction to Energy 0.169337 Eh
Thermal correction to Enthalpy 0.170282 Eh
Thermal correction to Gibbs Free Energy 0.112935 Eh
Sum of electronic and zero-point Energies -1096.804507 Eh
Sum of electronic and thermal Energies -1096.791089 Eh
Sum of electronic and thermal Enthalpies -1096.790144 Eh
Sum of electronic and thermal Free Energies -1096.847491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6678 1.2730 -0.4470 6.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7794 -94.7653 -98.8476 -20.3337 4.4656 1.9104

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