GENERAL INFO

Title: 000215351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O3PS3
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: -2297.49472224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8784 -1.2669 3.2151 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5752 -151.7994 -157.1721 -3.4477 -10.9556 -8.2439

JOB |

Energies

Energy Value Units
SCF Done: -2297.49466423 Eh
Zero-point correction 0.254223 Eh
Thermal correction to Energy 0.277068 Eh
Thermal correction to Enthalpy 0.278012 Eh
Thermal correction to Gibbs Free Energy 0.196798 Eh
Sum of electronic and zero-point Energies -2297.240441 Eh
Sum of electronic and thermal Energies -2297.217597 Eh
Sum of electronic and thermal Enthalpies -2297.216653 Eh
Sum of electronic and thermal Free Energies -2297.297866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8598 -1.7427 -3.0017 4.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5748 -149.0108 -152.9343 12.3813 -13.6967 5.4727

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