GENERAL INFO

Title: 000104199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 3 O 7 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: -1855.45217085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7940 1.3081 -0.1921 10.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1774 -199.3614 -181.1560 -10.2179 13.4031 6.7025

JOB |

Energies

Energy Value Units
SCF Done: -1855.45210343 Eh
Zero-point correction 0.274064 Eh
Thermal correction to Energy 0.300605 Eh
Thermal correction to Enthalpy 0.301549 Eh
Thermal correction to Gibbs Free Energy 0.215137 Eh
Sum of electronic and zero-point Energies -1855.178039 Eh
Sum of electronic and thermal Energies -1855.151499 Eh
Sum of electronic and thermal Enthalpies -1855.150555 Eh
Sum of electronic and thermal Free Energies -1855.236966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8487 0.6559 0.3712 10.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9190 -202.6160 -179.7561 -12.9685 11.2040 3.1332

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