GENERAL INFO

Title: 000062538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 6 S 1
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: -1711.56548797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 3.2926 -3.7420 5.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5676 -178.5881 -184.6488 42.5082 -9.5287 0.8969

JOB |

Energies

Energy Value Units
SCF Done: -1711.56548771 Eh
Zero-point correction 0.312435 Eh
Thermal correction to Energy 0.337440 Eh
Thermal correction to Enthalpy 0.338384 Eh
Thermal correction to Gibbs Free Energy 0.256724 Eh
Sum of electronic and zero-point Energies -1711.253052 Eh
Sum of electronic and thermal Energies -1711.228048 Eh
Sum of electronic and thermal Enthalpies -1711.227103 Eh
Sum of electronic and thermal Free Energies -1711.308764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 3.4550 -3.5730 5.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9228 -177.1538 -185.2464 42.3647 -5.3966 2.4102

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