GENERAL INFO

Title: 000287142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O5S
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: -1533.38376816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9604 -10.2491 -2.7760 10.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4533 -142.7909 -151.5151 29.7342 -24.9911 -3.8071

JOB |

Energies

Energy Value Units
SCF Done: -1533.38377591 Eh
Zero-point correction 0.272232 Eh
Thermal correction to Energy 0.295783 Eh
Thermal correction to Enthalpy 0.296728 Eh
Thermal correction to Gibbs Free Energy 0.216372 Eh
Sum of electronic and zero-point Energies -1533.111544 Eh
Sum of electronic and thermal Energies -1533.087992 Eh
Sum of electronic and thermal Enthalpies -1533.087048 Eh
Sum of electronic and thermal Free Energies -1533.167404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0429 10.1804 2.9624 10.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1552 -142.6161 -151.9823 -34.4562 23.5544 -3.4643

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