GENERAL INFO

Title: 000153457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 4 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: -1301.33820212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0896 0.4563 0.3030 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4808 -109.7256 -114.7568 -33.0754 -2.3698 2.8892

JOB |

Energies

Energy Value Units
SCF Done: -1301.33818499 Eh
Zero-point correction 0.156854 Eh
Thermal correction to Energy 0.173167 Eh
Thermal correction to Enthalpy 0.174112 Eh
Thermal correction to Gibbs Free Energy 0.109818 Eh
Sum of electronic and zero-point Energies -1301.181331 Eh
Sum of electronic and thermal Energies -1301.165018 Eh
Sum of electronic and thermal Enthalpies -1301.164073 Eh
Sum of electronic and thermal Free Energies -1301.228367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1251 0.0677 0.0333 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9796 -118.0995 -115.1134 33.1220 -0.1200 0.0355

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