GENERAL INFO

Title: 000290504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NOS4
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: -2146.92100970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0435 2.4994 -2.9580 5.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9025 -121.2110 -135.0941 -3.8087 12.9079 -5.5845

JOB |

Energies

Energy Value Units
SCF Done: -2146.92104696 Eh
Zero-point correction 0.195180 Eh
Thermal correction to Energy 0.213463 Eh
Thermal correction to Enthalpy 0.214407 Eh
Thermal correction to Gibbs Free Energy 0.145402 Eh
Sum of electronic and zero-point Energies -2146.725867 Eh
Sum of electronic and thermal Energies -2146.707584 Eh
Sum of electronic and thermal Enthalpies -2146.706640 Eh
Sum of electronic and thermal Free Energies -2146.775645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3542 3.9545 -2.1102 5.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2821 -118.8126 -136.0747 -5.2113 9.9981 -0.4514

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