GENERAL INFO

Title: 000215957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O3S
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: -1227.40228030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1426 0.4373 -0.5927 3.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9010 -115.8139 -112.5024 -6.7895 7.1999 4.2879

JOB |

Energies

Energy Value Units
SCF Done: -1227.40229509 Eh
Zero-point correction 0.175486 Eh
Thermal correction to Energy 0.191612 Eh
Thermal correction to Enthalpy 0.192557 Eh
Thermal correction to Gibbs Free Energy 0.129451 Eh
Sum of electronic and zero-point Energies -1227.226809 Eh
Sum of electronic and thermal Energies -1227.210683 Eh
Sum of electronic and thermal Enthalpies -1227.209739 Eh
Sum of electronic and thermal Free Energies -1227.272844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0953 -0.9024 0.1469 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5688 -116.2090 -110.8708 -8.9993 1.8270 2.8605

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