GENERAL INFO

Title: 000153798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 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: -1128.99570654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4771 -1.5145 -1.4247 4.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2488 -102.3122 -97.8152 -1.3371 -7.6240 5.8510

JOB |

Energies

Energy Value Units
SCF Done: -1128.99572479 Eh
Zero-point correction 0.131451 Eh
Thermal correction to Energy 0.144768 Eh
Thermal correction to Enthalpy 0.145712 Eh
Thermal correction to Gibbs Free Energy 0.087729 Eh
Sum of electronic and zero-point Energies -1128.864274 Eh
Sum of electronic and thermal Energies -1128.850957 Eh
Sum of electronic and thermal Enthalpies -1128.850013 Eh
Sum of electronic and thermal Free Energies -1128.907996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3672 1.0358 -2.0001 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2492 -105.7279 -93.8081 1.9674 6.7948 -3.1270

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