GENERAL INFO

Title: 000295691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4S
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: -1458.40270508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1459 5.7896 0.3456 7.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8685 -139.4237 -141.6606 4.1955 1.5216 0.5819

JOB |

Energies

Energy Value Units
SCF Done: -1458.40269999 Eh
Zero-point correction 0.269705 Eh
Thermal correction to Energy 0.291680 Eh
Thermal correction to Enthalpy 0.292624 Eh
Thermal correction to Gibbs Free Energy 0.215868 Eh
Sum of electronic and zero-point Energies -1458.132995 Eh
Sum of electronic and thermal Energies -1458.111020 Eh
Sum of electronic and thermal Enthalpies -1458.110076 Eh
Sum of electronic and thermal Free Energies -1458.186832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2142 -4.8620 -0.0082 7.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8156 -138.4974 -141.5821 -6.3104 0.0957 0.0928

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