GENERAL INFO

Title: 000031030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 6 S 2
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: -1974.65118680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 1.1720 1.2499 2.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3859 -172.0208 -167.9358 -19.2724 13.7691 3.9144

JOB |

Energies

Energy Value Units
SCF Done: -1974.65122730 Eh
Zero-point correction 0.302141 Eh
Thermal correction to Energy 0.328246 Eh
Thermal correction to Enthalpy 0.329190 Eh
Thermal correction to Gibbs Free Energy 0.239888 Eh
Sum of electronic and zero-point Energies -1974.349086 Eh
Sum of electronic and thermal Energies -1974.322981 Eh
Sum of electronic and thermal Enthalpies -1974.322037 Eh
Sum of electronic and thermal Free Energies -1974.411339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 -1.8582 -0.3879 2.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8250 -167.8821 -170.1145 5.5628 -23.8709 3.8697

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