GENERAL INFO

Title: 000202878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -1037.94438478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9094 -1.7533 -2.0360 8.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3176 -96.6708 -86.0431 0.9099 -3.9186 3.4604

JOB |

Energies

Energy Value Units
SCF Done: -1037.94439610 Eh
Zero-point correction 0.148109 Eh
Thermal correction to Energy 0.163698 Eh
Thermal correction to Enthalpy 0.164642 Eh
Thermal correction to Gibbs Free Energy 0.100892 Eh
Sum of electronic and zero-point Energies -1037.796287 Eh
Sum of electronic and thermal Energies -1037.780698 Eh
Sum of electronic and thermal Enthalpies -1037.779754 Eh
Sum of electronic and thermal Free Energies -1037.843504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0468 -0.4691 -2.1906 8.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6999 -98.2307 -84.6664 1.8162 2.5678 0.5519

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