GENERAL INFO

Title: 000253862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O2S
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: -1347.45958821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0968 -0.4127 -0.0029 5.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5106 -140.0562 -130.2119 5.3393 0.0093 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -1347.45958253 Eh
Zero-point correction 0.292750 Eh
Thermal correction to Energy 0.313771 Eh
Thermal correction to Enthalpy 0.314715 Eh
Thermal correction to Gibbs Free Energy 0.238549 Eh
Sum of electronic and zero-point Energies -1347.166833 Eh
Sum of electronic and thermal Energies -1347.145812 Eh
Sum of electronic and thermal Enthalpies -1347.144867 Eh
Sum of electronic and thermal Free Energies -1347.221033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0998 -0.3743 -0.0010 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4030 -140.0620 -130.2118 5.8675 -0.0074 0.0118

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