GENERAL INFO

Title: 000234716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4S
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: -1460.65172420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 -5.3832 -4.7638 7.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6924 -143.7063 -124.7717 -23.9418 -33.4205 -4.7959

JOB |

Energies

Energy Value Units
SCF Done: -1460.65175511 Eh
Zero-point correction 0.310951 Eh
Thermal correction to Energy 0.335580 Eh
Thermal correction to Enthalpy 0.336524 Eh
Thermal correction to Gibbs Free Energy 0.254320 Eh
Sum of electronic and zero-point Energies -1460.340804 Eh
Sum of electronic and thermal Energies -1460.316176 Eh
Sum of electronic and thermal Enthalpies -1460.315231 Eh
Sum of electronic and thermal Free Energies -1460.397435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9722 5.5084 4.5148 7.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4584 -139.5077 -141.9171 -32.1755 -17.2379 -10.5354

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