GENERAL INFO

Title: 000264727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2S
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: -1153.44883330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5976 0.4259 1.0894 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8724 -102.4920 -105.3530 -3.7887 -14.8584 2.3551

JOB |

Energies

Energy Value Units
SCF Done: -1153.44882437 Eh
Zero-point correction 0.193646 Eh
Thermal correction to Energy 0.210343 Eh
Thermal correction to Enthalpy 0.211287 Eh
Thermal correction to Gibbs Free Energy 0.145199 Eh
Sum of electronic and zero-point Energies -1153.255178 Eh
Sum of electronic and thermal Energies -1153.238481 Eh
Sum of electronic and thermal Enthalpies -1153.237537 Eh
Sum of electronic and thermal Free Energies -1153.303626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6049 -0.4923 1.0427 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3153 -102.2907 -105.7838 -4.6059 14.7662 -2.0235

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