GENERAL INFO

Title: 000256893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162224
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: -1460.77043660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6532 2.9462 1.3944 4.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8151 -140.8736 -132.1969 -10.2723 12.5915 9.5639

JOB |

Energies

Energy Value Units
SCF Done: -1460.77043655 Eh
Zero-point correction 0.310606 Eh
Thermal correction to Energy 0.334713 Eh
Thermal correction to Enthalpy 0.335657 Eh
Thermal correction to Gibbs Free Energy 0.254162 Eh
Sum of electronic and zero-point Energies -1460.459830 Eh
Sum of electronic and thermal Energies -1460.435723 Eh
Sum of electronic and thermal Enthalpies -1460.434779 Eh
Sum of electronic and thermal Free Energies -1460.516274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6975 0.3007 -3.1933 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4239 -153.2636 -129.2940 10.3258 4.3686 1.8508

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