GENERAL INFO

Title: 000047359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 O 3 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: -1172.11550361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9570 -3.0820 0.0504 8.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4673 -106.9218 -105.2335 11.7216 4.0985 -4.3088

JOB |

Energies

Energy Value Units
SCF Done: -1172.11550947 Eh
Zero-point correction 0.160140 Eh
Thermal correction to Energy 0.174818 Eh
Thermal correction to Enthalpy 0.175763 Eh
Thermal correction to Gibbs Free Energy 0.115570 Eh
Sum of electronic and zero-point Energies -1171.955369 Eh
Sum of electronic and thermal Energies -1171.940691 Eh
Sum of electronic and thermal Enthalpies -1171.939747 Eh
Sum of electronic and thermal Free Energies -1171.999939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9485 -3.1036 0.0653 8.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5402 -107.6577 -104.9117 11.9089 3.0492 -4.3562

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