GENERAL INFO

Title: 000090601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 5 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: -1691.66618235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8449 4.2079 0.5894 5.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8986 -169.6290 -180.6607 17.2850 5.0355 -7.3529

JOB |

Energies

Energy Value Units
SCF Done: -1691.66624515 Eh
Zero-point correction 0.325725 Eh
Thermal correction to Energy 0.351150 Eh
Thermal correction to Enthalpy 0.352094 Eh
Thermal correction to Gibbs Free Energy 0.269053 Eh
Sum of electronic and zero-point Energies -1691.340520 Eh
Sum of electronic and thermal Energies -1691.315095 Eh
Sum of electronic and thermal Enthalpies -1691.314151 Eh
Sum of electronic and thermal Free Energies -1691.397192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5080 4.5299 0.0365 5.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5261 -168.9128 -177.7987 19.5976 3.9659 -7.6100

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