GENERAL INFO

Title: 000280462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O5S
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: -1501.28401873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5331 1.9530 2.8742 5.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5863 -150.1119 -141.8035 3.4372 17.7044 16.3341

JOB |

Energies

Energy Value Units
SCF Done: -1501.28403641 Eh
Zero-point correction 0.290578 Eh
Thermal correction to Energy 0.315636 Eh
Thermal correction to Enthalpy 0.316580 Eh
Thermal correction to Gibbs Free Energy 0.233057 Eh
Sum of electronic and zero-point Energies -1500.993459 Eh
Sum of electronic and thermal Energies -1500.968400 Eh
Sum of electronic and thermal Enthalpies -1500.967456 Eh
Sum of electronic and thermal Free Energies -1501.050979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8925 2.0126 2.1525 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4443 -145.1867 -144.4444 0.8579 10.1976 17.8850

Report data Creative Commons License
This HTML file Creative Commons License